Chlorine in PDB 8d3n: Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine

The structure of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine, PDB code: 8d3n was solved by C.A.Brosey, J.A.Tainer, with X-Ray Crystallography technique. A brief refinement statistics is given in the table below:

Resolution Low / High (Å)	83.92 / 2.25
Space group	P 21 21 21
Cell size a, b, c (Å), α, β, γ (°)	91.317, 115.223, 122.479, 90, 90, 90
R / Rfree (%)	20.7 / 23.7

The binding sites of Chlorine atom in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine (pdb code 8d3n). This binding sites where shown within 5.0 Angstroms radius around Chlorine atom.
In total 2 binding sites of Chlorine where determined in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine, PDB code: 8d3n:
Jump to Chlorine binding site number: 1; 2;

Chlorine binding site 1 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 1 of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ A:Cl701 b:53.7 occ:0.74 CL09 A:QBC701 0.0 53.7 0.7 C08 A:QBC701 1.7 42.5 0.7 C07 A:QBC701 2.6 41.6 0.7 C10 A:QBC701 2.7 39.9 0.7 H071 A:QBC701 2.8 49.9 0.7 H101 A:QBC701 2.8 47.9 0.7 HB2 A:LEU311 3.0 45.8 1.0 HD22 A:LEU311 3.0 55.4 1.0 C9 A:FAD702 3.5 39.5 1.0 H9 A:FAD702 3.6 47.5 1.0 C8 A:FAD702 3.7 36.3 1.0 HD13 A:LEU311 3.8 49.5 1.0 CB A:LEU311 3.9 38.1 1.0 CD2 A:LEU311 3.9 46.1 1.0 C9A A:FAD702 3.9 36.1 1.0 C06 A:QBC701 4.0 38.0 0.7 C11 A:QBC701 4.0 40.2 0.7 H1'1 A:FAD702 4.0 42.4 1.0 HM82 A:FAD702 4.0 42.7 1.0 C8M A:FAD702 4.1 35.6 1.0 HM81 A:FAD702 4.2 42.7 1.0 HB3 A:LEU311 4.2 45.8 1.0 HH12 A:ARG285 4.2 49.3 1.0 HD23 A:LEU311 4.2 55.4 1.0 O1 A:SO4705 4.3 71.8 1.0 C7 A:FAD702 4.3 36.1 1.0 CG A:LEU311 4.3 39.1 1.0 O A:HOH833 4.4 42.0 1.0 C5X A:FAD702 4.4 35.5 1.0 CD1 A:LEU311 4.5 41.2 1.0 HH11 A:ARG285 4.5 49.3 1.0 N10 A:FAD702 4.5 36.6 1.0 C12 A:QBC701 4.5 37.8 0.7 HD21 A:LEU311 4.6 55.4 1.0 C6 A:FAD702 4.6 34.4 1.0 C1' A:FAD702 4.7 35.3 1.0 NH1 A:ARG285 4.7 41.1 1.0 H A:LEU311 4.7 51.5 1.0 O A:HOH924 4.8 47.3 1.0 H111 A:QBC701 4.8 48.3 0.7 H1'2 A:FAD702 4.9 42.4 1.0 O4 A:SO4705 4.9 67.0 1.0 HA A:LEU311 4.9 51.3 1.0 CA A:LEU311 4.9 42.7 1.0 HD11 A:LEU311 5.0 49.5 1.0

Chlorine binding site 2 out of 2 in the Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine


Mono view


Stereo pair view

A full contact list of Chlorine with other atoms in the Cl binding site number 2 of Crystal Structure of Human Apoptosis-Inducing Factor (Aif) Complexed with 7-Chloroquinolin-4-Amine within 5.0Å range: probe atom residue distance (Å) B Occ B:Cl701 b:49.2 occ:0.77 CL09 B:QBC701 0.0 49.2 0.8 C08 B:QBC701 1.7 43.1 0.8 C07 B:QBC701 2.7 48.6 0.8 C10 B:QBC701 2.7 38.8 0.8 HD22 B:LEU311 2.8 64.7 1.0 H101 B:QBC701 2.8 46.6 0.8 H071 B:QBC701 2.8 58.4 0.8 HB2 B:LEU311 3.0 50.5 1.0 C9 B:FAD702 3.5 37.4 1.0 HD13 B:LEU311 3.6 47.0 1.0 C8 B:FAD702 3.6 32.5 1.0 H9 B:FAD702 3.6 44.9 1.0 CD2 B:LEU311 3.7 53.9 1.0 O B:HOH887 3.8 54.3 1.0 CB B:LEU311 3.9 42.0 1.0 HM82 B:FAD702 3.9 48.4 1.0 O B:HOH904 3.9 50.3 1.0 HM81 B:FAD702 3.9 48.4 1.0 C8M B:FAD702 3.9 40.3 1.0 C11 B:QBC701 4.0 46.8 0.8 C06 B:QBC701 4.0 42.1 0.8 C9A B:FAD702 4.0 38.8 1.0 HH12 B:ARG285 4.1 58.6 1.0 HD23 B:LEU311 4.1 64.7 1.0 C7 B:FAD702 4.1 33.5 1.0 CG B:LEU311 4.2 48.8 1.0 HB3 B:LEU311 4.2 50.5 1.0 H1'1 B:FAD702 4.2 45.2 1.0 HH11 B:ARG285 4.3 58.6 1.0 O B:HOH885 4.3 46.8 1.0 CD1 B:LEU311 4.3 39.1 1.0 HD21 B:LEU311 4.4 64.7 1.0 C12 B:QBC701 4.5 41.8 0.8 NH1 B:ARG285 4.5 48.8 1.0 C5X B:FAD702 4.5 40.9 1.0 C6 B:FAD702 4.6 33.8 1.0 O B:HOH892 4.6 51.0 1.0 N10 B:FAD702 4.7 34.1 1.0 O2 B:SO4703 4.7 59.7 1.0 HD11 B:LEU311 4.8 47.0 1.0 H111 B:QBC701 4.8 56.2 0.8 H B:LEU311 4.8 44.9 1.0 O3 B:SO4703 4.9 80.1 1.0 HM72 B:FAD702 4.9 48.6 1.0 HM83 B:FAD702 4.9 48.4 1.0 C1' B:FAD702 4.9 37.6 1.0 HA B:LEU311 4.9 53.4 1.0 C7M B:FAD702 4.9 40.4 1.0 CA B:LEU311 5.0 44.5 1.0

C.A.Brosey, T.Link, R.Shen, D.Moiani, K.Burnett, G.Hura, D.E.Jones, J.A.Tainer. Integrating Early Structural Selection Into Chemical Library Screening For Drug Discovery with High-Throughput Small-Angle X-Ray Scattering (Saxs) To Be Published.